N-(thian-3-yl)-1-azabicyclo[2.2.2]octan-3-amine

C12H22N2S — CID 62873428

IUPACN-(thian-3-yl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESC1CSCC(NC2CN3CCC2CC3)C1
InChIInChI=1S/C12H22N2S/c1-2-11(9-15-7-1)13-12-8-14-5-3-10(12)4-6-14/h10-13H,1-9H2
InChIKeyOWSYXQMKMZYAPC-UHFFFAOYSA-N
MW226.39 g/mol
LogP1.57
Rot. Bonds2

About N-(thian-3-yl)-1-azabicyclo[2.2.2]octan-3-amine

N-(thian-3-yl)-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 62873428) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is N-(thian-3-yl)-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-(thian-3-yl)-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID62873428
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC NameN-(thian-3-yl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESC1CSCC(NC2CN3CCC2CC3)C1
InChIInChI=1S/C12H22N2S/c1-2-11(9-15-7-1)13-12-8-14-5-3-10(12)4-6-14/h10-13H,1-9H2
InChIKeyOWSYXQMKMZYAPC-UHFFFAOYSA-N
XLogP1.57
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(thian-3-yl)-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-(thian-3-yl)-1-azabicyclo[2.2.2]octan-3-amine (CID 62873428) is N-(thian-3-yl)-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-(thian-3-yl)-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-(thian-3-yl)-1-azabicyclo[2.2.2]octan-3-amine is C1CSCC(NC2CN3CCC2CC3)C1.
What is the InChIKey of N-(thian-3-yl)-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is OWSYXQMKMZYAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S/c1-2-11(9-15-7-1)13-12-8-14-5-3-10(12)4-6-14/h10-13H,1-9H2.
What are the key properties of N-(thian-3-yl)-1-azabicyclo[2.2.2]octan-3-amine?
N-(thian-3-yl)-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 226.39 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(thian-3-yl)-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 62873428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).